PC-Compounds ::= {
{
id {
id cid 71524411
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141
},
element {
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
25,
26,
26,
27,
27,
28,
28,
28,
30,
30,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
37,
37,
37,
38,
38,
40,
41,
41,
42,
42,
42,
43,
43,
44,
44,
45,
46,
47,
47,
47,
48,
48,
48,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
55,
55,
56,
56,
57,
58,
58,
58,
59,
59,
61,
61,
62,
62,
63,
63,
64,
64,
65,
65,
66,
66,
67,
68,
69,
70,
70,
72,
72,
73,
73,
74
},
aid2 {
29,
31,
36,
40,
49,
54,
24,
31,
82,
29,
32,
85,
30,
39,
33,
40,
92,
36,
42,
95,
39,
101,
102,
39,
103,
104,
45,
46,
107,
44,
54,
110,
41,
60,
49,
51,
116,
59,
71,
60,
125,
126,
60,
127,
128,
67,
68,
133,
71,
138,
139,
71,
140,
141,
26,
27,
29,
26,
27,
28,
75,
76,
77,
78,
79,
30,
80,
81,
83,
84,
33,
34,
36,
86,
35,
87,
37,
88,
89,
38,
90,
91,
41,
93,
94,
43,
45,
44,
96,
97,
47,
49,
98,
46,
50,
48,
99,
100,
53,
52,
105,
106,
55,
108,
109,
56,
111,
54,
58,
112,
59,
113,
114,
57,
115,
62,
63,
57,
117,
118,
61,
119,
120,
121,
122,
64,
67,
65,
123,
66,
124,
68,
70,
69,
130,
69,
131,
129,
72,
132,
73,
134,
74,
135,
74,
136,
137
},
order {
double,
double,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 32,
above 8,
top 34,
bottom 36,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 10,
top 35,
bottom 31,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 11,
top 47,
bottom 49,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 15,
top 48,
bottom 40,
below 99,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 17,
top 58,
bottom 54,
below 112,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141
},
conformers {
{
x {
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 115263, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 59641, 10, -4 },
{ 63301, 10, -4 },
{ 141244, 10, -4 },
{ 80622, 10, -4 },
{ 115263, 10, -4 },
{ 158564, 10, -4 },
{ 149904, 10, -4 },
{ 47553, 10, -4 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 96353, 10, -4 },
{ 82211, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 132583, 10, -4 },
{ 97942, 10, -4 },
{ 46594, 10, -4 },
{ 54641, 10, -4 },
{ 62688, 10, -4 },
{ 497, 10, -2 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 36809, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 43022, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 3013, 10, -3 },
{ 33237, 10, -4 },
{ 71962, 10, -4 },
{ 115263, 10, -4 },
{ 149904, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 62271, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 54223, 10, -4 },
{ 52486, 10, -4 },
{ 2, 10, 0 },
{ 68949, 10, -4 },
{ 123923, 10, -4 },
{ 49379, 10, -4 },
{ 65842, 10, -4 },
{ 56057, 10, -4 },
{ 9501, 10, -3 },
{ 100737, 10, -4 },
{ 100737, 10, -4 },
{ 77827, 10, -4 },
{ 77827, 10, -4 },
{ 83176, 10, -4 },
{ 87162, 10, -4 },
{ 80622, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 92573, 10, -4 },
{ 106603, 10, -4 },
{ 57932, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 68671, 10, -4 },
{ 127908, 10, -4 },
{ 119938, 10, -4 },
{ 92573, 10, -4 },
{ 128598, 10, -4 },
{ 136569, 10, -4 },
{ 103312, 10, -4 },
{ 54641, 10, -4 },
{ 68582, 10, -4 },
{ 111972, 10, -4 },
{ 101233, 10, -4 },
{ 120632, 10, -4 },
{ 115263, 10, -4 },
{ 108723, 10, -4 },
{ 112708, 10, -4 },
{ 63303, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 68671, 10, -4 },
{ 34882, 10, -4 },
{ 77331, 10, -4 },
{ 104482, 10, -4 },
{ 100497, 10, -4 },
{ 44948, 10, -4 },
{ 80622, 10, -4 },
{ 24064, 10, -4 },
{ 29096, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 117383, 10, -4 },
{ 121369, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 163933, 10, -4 },
{ 158564, 10, -4 },
{ 155273, 10, -4 },
{ 144534, 10, -4 },
{ 52945, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 41389, 10, -4 },
{ 75016, 10, -4 },
{ 43312, 10, -4 },
{ 69983, 10, -4 },
{ 54131, 10, -4 },
{ 129292, 10, -4 },
{ 118554, 10, -4 },
{ 137953, 10, -4 },
{ 132583, 10, -4 }
},
y {
{ -18328, 10, -4 },
{ -28328, 10, -4 },
{ 16672, 10, -4 },
{ -3328, 10, -4 },
{ 41672, 10, -4 },
{ 31672, 10, -4 },
{ -13328, 10, -4 },
{ -3328, 10, -4 },
{ -5747, 10, -3 },
{ -3328, 10, -4 },
{ 16672, 10, -4 },
{ -7247, 10, -3 },
{ -5747, 10, -3 },
{ -43626, 10, -4 },
{ 16672, 10, -4 },
{ 1672, 10, -4 },
{ 26672, 10, -4 },
{ 56672, 10, -4 },
{ 1672, 10, -4 },
{ -13328, 10, -4 },
{ 49991, 10, -4 },
{ 71672, 10, -4 },
{ 56672, 10, -4 },
{ -18328, 10, -4 },
{ -3247, 10, -3 },
{ -25399, 10, -4 },
{ -25399, 10, -4 },
{ -4247, 10, -3 },
{ -13328, 10, -4 },
{ -4747, 10, -3 },
{ -18328, 10, -4 },
{ 1672, 10, -4 },
{ -13328, 10, -4 },
{ -3328, 10, -4 },
{ -18328, 10, -4 },
{ 11672, 10, -4 },
{ 1672, 10, -4 },
{ -28328, 10, -4 },
{ -6247, 10, -3 },
{ 1672, 10, -4 },
{ -3328, 10, -4 },
{ 26672, 10, -4 },
{ -34164, 10, -4 },
{ 11672, 10, -4 },
{ -34164, 10, -4 },
{ -43669, 10, -4 },
{ 31672, 10, -4 },
{ 16672, 10, -4 },
{ 31672, 10, -4 },
{ -32102, 10, -4 },
{ 31672, 10, -4 },
{ 41672, 10, -4 },
{ -51112, 10, -4 },
{ 26672, 10, -4 },
{ 11672, 10, -4 },
{ -39545, 10, -4 },
{ -4905, 10, -3 },
{ 41672, 10, -4 },
{ 46672, 10, -4 },
{ -3328, 10, -4 },
{ 46672, 10, -4 },
{ 1672, 10, -4 },
{ 16672, 10, -4 },
{ 5656, 10, -3 },
{ -3328, 10, -4 },
{ 11672, 10, -4 },
{ 42621, 10, -4 },
{ 58622, 10, -4 },
{ 1672, 10, -4 },
{ 64002, 10, -4 },
{ 61672, 10, -4 },
{ 68127, 10, -4 },
{ 73508, 10, -4 },
{ 7557, 10, -3 },
{ -34842, 10, -4 },
{ -29783, 10, -4 },
{ -21015, 10, -4 },
{ -21015, 10, -4 },
{ -29783, 10, -4 },
{ -41393, 10, -4 },
{ -48296, 10, -4 },
{ -7128, 10, -4 },
{ -48546, 10, -4 },
{ -41644, 10, -4 },
{ -228, 10, -4 },
{ -4528, 10, -4 },
{ -10228, 10, -4 },
{ -8077, 10, -4 },
{ -8077, 10, -4 },
{ -12502, 10, -4 },
{ -19404, 10, -4 },
{ -228, 10, -4 },
{ 6422, 10, -4 },
{ 6422, 10, -4 },
{ 13572, 10, -4 },
{ -8077, 10, -4 },
{ -8077, 10, -4 },
{ 23572, 10, -4 },
{ 17872, 10, -4 },
{ -32238, 10, -4 },
{ -7557, 10, -3 },
{ -7557, 10, -3 },
{ -6057, 10, -3 },
{ -5127, 10, -3 },
{ 25846, 10, -4 },
{ 32749, 10, -4 },
{ -48629, 10, -4 },
{ 21422, 10, -4 },
{ 21422, 10, -4 },
{ 13572, 10, -4 },
{ -26208, 10, -4 },
{ 34772, 10, -4 },
{ 47498, 10, -4 },
{ 40596, 10, -4 },
{ -57005, 10, -4 },
{ 20472, 10, -4 },
{ -38266, 10, -4 },
{ -53665, 10, -4 },
{ 40596, 10, -4 },
{ 47498, 10, -4 },
{ 40846, 10, -4 },
{ 47749, 10, -4 },
{ -1428, 10, -4 },
{ 22872, 10, -4 },
{ -1428, 10, -4 },
{ 7872, 10, -4 },
{ -16428, 10, -4 },
{ -16428, 10, -4 },
{ 36554, 10, -4 },
{ -9528, 10, -4 },
{ 14772, 10, -4 },
{ -1428, 10, -4 },
{ 49322, 10, -4 },
{ 62724, 10, -4 },
{ 69405, 10, -4 },
{ 78122, 10, -4 },
{ 81463, 10, -4 },
{ 74772, 10, -4 },
{ 74772, 10, -4 },
{ 59772, 10, -4 },
{ 50472, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
21,
21,
32,
33,
38,
38,
42,
43,
43,
44,
46,
50,
51,
53,
55,
55,
56,
61,
61,
62,
63,
64,
64,
65,
66,
68,
70,
72,
73
},
aid2 {
45,
46,
67,
68,
34,
35,
43,
45,
47,
46,
50,
48,
53,
56,
58,
57,
62,
63,
57,
64,
67,
65,
66,
68,
70,
69,
69,
72,
73,
74,
74
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 203, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 14
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 17
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FF800000000000000000000000000600162C000003060
C000000000005801FE00001E00100000000DA8C19E043DC0F2C99000A803357774008280213102
2008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[2-[(7S,10S,13S,16S,19S)-10-benzyl-16,19-bis(3-guanidino
propyl)-7,13-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-
hexazaspiro[3.17]henicosan-2-yl]ethyl]guanidine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[2-[(7S,10S,13S,16S,19S)-16,19-bis[3-(diaminomethylidene
amino)propyl]-7,13-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-10-(phenyl
methyl)-5,8,11,14,17,20-hexazaspiro[3.17]heneicosan-2-yl]ethyl]guanidine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[2-[(7S,10S,13S,16S,19S)-10-benzyl-16,19-bis[3-(diaminomethylideneamino)propyl]-7,13-bis(1H-
indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexazaspiro[3.17]hen
icosan-2-yl]ethyl]guanidine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[2-[(7S,10S,13S,16S,19S)-10-benzyl-16,19-bis[3-(diaminom
ethylideneamino)propyl]-7,13-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-
5,8,11,14,17,20-hexazaspiro[3.17]henicosan-2-yl]ethyl]guanidine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[3-[(7S,10S,13S,16S,19S)-2-[2-[bis(azanyl)methylideneami
no]ethyl]-16-[3-[bis(azanyl)methylideneamino]propyl]-7,13-bis(1H-indol-3-ylmet
hyl)-6,9,12,15,18,21-hexakis(oxidanylidene)-10-(phenylmethyl)-5,8,11,14,17,20-
hexazaspiro[3.17]henicosan-19-yl]propyl]guanidine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-[2-[(7S,10S,13S,16S,19S)-10-benzyl-16,19-bis(3-guanidino
propyl)-7,13-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaketo-5,8,11,14,17,20
-hexazaspiro[3.17]heneicosan-2-yl]ethyl]guanidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C51H67N17O6/c52-48(53)58-19-8-16-37-42(69)65-40(2
3-31-27-61-35-14-6-4-12-33(31)35)45(72)64-39(22-29-10-2-1-3-11-29)44(71)66-41(
24-32-28-62-36-15-7-5-13-34(32)36)46(73)68-51(25-30(26-51)18-21-60-50(56)57)47
(74)67-38(43(70)63-37)17-9-20-59-49(54)55/h1-7,10-15,27-28,30,37-41,61-62H,8-9
,16-26H2,(H,63,70)(H,64,72)(H,65,69)(H,66,71)(H,67,74)(H,68,73)(H4,52,53,58)(H
4,54,55,59)(H4,56,57,60)/t30?,37-,38-,39-,40-,41-,51?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FELODTYTXXQJIK-JZHGJBETSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 1, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1013.54602292"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C51H67N17O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1014.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(CC12C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC
3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CNC7=CC=CC=C76)CCCN=C(N)N)CCCN=C(N)N)CCN=C(N
)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(CC12C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(
=O)N[C@H](C(=O)N2)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CNC7=CC=CC=C76)CCCN=C(N)
N)CCCN=C(N)N)CCN=C(N)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 399, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1013.54602292"
}
},
count {
heavy-atom 74,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}